tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate

C23H36N2O4 — CID 60587048

IUPACtert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate
SMILESCOc1ccc(C2(CNC(=O)CCCNC(=O)OC(C)(C)C)CCCCC2)cc1
InChIInChI=1S/C23H36N2O4/c1-22(2,3)29-21(27)24-16-8-9-20(26)25-17-23(14-6-5-7-15-23)18-10-12-19(28-4)13-11-18/h10-13H,5-9,14-17H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyQTBWRWQNXCBJMC-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.32
Rot. Bonds8

About tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate (PubChem CID 60587048) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate
PubChem CID60587048
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Nametert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate
SMILESCOc1ccc(C2(CNC(=O)CCCNC(=O)OC(C)(C)C)CCCCC2)cc1
InChIInChI=1S/C23H36N2O4/c1-22(2,3)29-21(27)24-16-8-9-20(26)25-17-23(14-6-5-7-15-23)18-10-12-19(28-4)13-11-18/h10-13H,5-9,14-17H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyQTBWRWQNXCBJMC-UHFFFAOYSA-N
XLogP4.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(4-methoxyphenyl)cyclobutyl]methylcarbamoylamino]butanoic acid
CID 122009757
3-[3-(furan-2-yl)prop-2-enoylamino]-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]propanamide
CID 76870607
2-cyclopentylsulfonyl-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]acetamide
CID 60586923
N-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 110440126
1-(1-hydroxypropan-2-yl)-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]urea
CID 47875472
N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]-2-methylpropanamide
CID 110478485
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[[1-(4-methoxyphenyl)cyclopentyl]methyl]propanamide
CID 91840176
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1149690
(E)-3-(4-methoxyphenyl)-N-[(1-phenylcyclopentyl)methyl]prop-2-enamide
CID 5399176
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119749613
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide
CID 111405924

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate (CID 60587048) is tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate is COc1ccc(C2(CNC(=O)CCCNC(=O)OC(C)(C)C)CCCCC2)cc1.
What is the InChIKey of tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate?
The InChIKey is QTBWRWQNXCBJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-22(2,3)29-21(27)24-16-8-9-20(26)25-17-23(14-6-5-7-15-23)18-10-12-19(28-4)13-11-18/h10-13H,5-9,14-17H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate has a molecular weight of 404.55 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-(4-methoxyphenyl)cyclohexyl]methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 60587048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).